Calculate the k(rate constant) in different temperature for the following reaction and plot of ln(k) versus 1000/T then compare with the experimental values.

reaction ：

CH₄ +OH․→ H₂O + CH₃․

NH3 +OH․→ H₂O + NH2․

method：

MP2/aug-cc-pVTZ

CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ

1. use the keyword Temperature=K to change the calculation's environment 
2. calculate the k( rate constant ) by  
3. compare the differences by using the different Electronic Energies from MP2/aug-cc-pVTZ、CCSDT/aug-cc-pVTZ//MP2/aug-cc-pVTZ  
4. collect data to make plot   excel
5. Data Link : Google Drive 

 

1.CH₄+OH․

unit:kcal/mole

unit: k=cm³molecule^-1s^-1

 

2.NH₃+OH․    

unit: k=cm³molecule^-1s^-1

 

reference

Atkinson, R.: Kinetics of the gas-phase reactions of OH radicals with alkanes and cycloalkanes, Atmos. Chem. Phys., 3, 2233–2307,

Vaghjiani, G. L. and A. R. Ravishankara (1991). "New measurement of the rate coefficient for the reaction of OH with methane." Nature 350(6317): 406-409.

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction